MMsINC Database Search


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MMsINC code: MMs02544398

Type: Neutral
Formula: C₉H₉NS

SMILES:

S=C=NCc1cc(ccc1)C

InChI:

InChI=1/C9H9NS/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0317 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -2.98643	SlogP: 2.86422	Reactive groups: 1

Topological Properties
Globularity: 0.0739041	Sterimol/B1: 2.67237	Sterimol/B2: 2.98581	Sterimol/B3: 3.39811
Sterimol/B4: 6.01652	Sterimol/L: 11.3697

Surface and Volume Properties
Accessible surface: 375.348	Positive charged surface: 186.726	Negative charged surface: 188.622	Volume: 165.625
Hydrophobic surface: 247.029	Hydrophilic surface: 128.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.